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NASA NTRS2018

Genetic Algorithm-Based Optimization to Match Asteroid Energy Deposition Curves

An asteroid entering Earth's atmosphere deposits energy along its path due to thermal ablation and dissipative forces that can be measured by ground-based and spaceborne instruments. Inference of pre-entry asteroid properties and characterization of the atmospheric breakup is facilitated by using an analytic fragment-cloud model (FCM) in conjunction with a Genetic Algorithm (GA). This optimization technique is used to inversely solve for the asteroid's entry properties, such as diameter, density, strength, velocity, entry angle, and strength scaling, from simulations using FCM. The previous parameters' fitness evaluation involves minimizing error to ascertain the best match between the physics-based calculated energy deposition and the observed meteors. This steady-state GA provided sets of solutions agreeing with literature, such as the meteor from Chelyabinsk, Russia in 2013 and Tagish Lake, Canada in 2000, which were used as case studies in order to validate the optimization routine. The assisted exploration and exploitation of this multi-dimensional search space enables inference and uncertainty analysis that can inform studies of near-Earth asteroids and consequently improve risk assessment.

Depositio↗

NASA NTRS2001

Cirrus Parcel Model Comparison Project: The Critical Components to Simulate Cirrus Initiation Explicitly - Phase 1

The Cirrus Parcel Model Comparison Project, a project of the GCSS (GEWEX Cloud System Studies) Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase I of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (40 C) and "cold" (-60 C) cirrus, both subject to updrafts of 4, 20 and 100 centimeters per second. Five models participated. The various models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or treated separately. Simulations are made including both the homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found for the homogeneous-nucleation- only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in predicted microphysics. Systematic bias exists between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size- dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The effects of heterogeneous nucleation are most pronounced in weak updraft situations. Vapor competition by the heterogeneously nucleated ice crystals may limit the achieved ice supersaturation and thus suppresses the contribution of homogeneous nucleation. Correspondingly, ice crystal number density is markedly reduced. Definitive laboratory and atmospheric benchmark data are needed for the heterogeneous nucleation process. Inter-model differences are correspondingly greater than in the case of the homogeneous nucleation process acting alone.

Lin, Ruei-Fong↗

DOE OSTI2021

Construction of Inverse Metal–Zeolite Interfaces via Area-Selective Atomic Layer Deposition

The spatial confinement at metal–zeolite interfaces offers a powerful knob to steer the selectivity of chemical reactions on metal catalysts. However, encapsulating metal catalysts into small-pore zeolites remains a challenging task. Here, we demonstrate an inverse design of metal–zeolite interfaces, “metal-on-zeolite,” constructed by area-selective atomic layer deposition. This inverse design bypasses the intrinsic synthetic issues associated with metal encapsulation, offering a potential solution for the fabrication of task-specific metal–zeolite interfaces for desired catalytic applications. Infrared spectroscopy and several probe reactions confirmed the spatial confinement effects at the inverse metal–zeolite interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Understanding the high-temperature behavior and corrosion resistance of Cr-Nb coated cladding for BWRs

While Cr-coated Accident Tolerant Fuel has proven successful in Pressurized Water Reactors, its dissolution in high dissolved oxygen Boiling Water Reactor environments represents a major technological barrier. Here, this study presents a comprehensive evaluation of novel Cr-Nb alloys as a coating breakthrough solution for Accident Tolerant Fuel cladding in Boiling Water Reactors. We systematically investigated Physical Vapor Deposited Cr-Nb coatings with 13% and 24 at% Nb content on commercial Zr-based cladding through rigorous testing under both normal and accident conditions. Our results demonstrate Cr-Nb coatings remained completely intact during extended Boiling Water Reactor autoclave testing, while pure Cr coatings failed catastrophically due to oxide dissolution. Under Loss-of-Coolant Accident conditions at 1100°C, Cr-Nb coatings maintained protective capability for 45 min. At 800°C, the alloy coatings matched pure Cr's excellent corrosion resistance. Despite microstructural changes during prolonged high-temperature exposure, no coating delamination occurred, ensuring continued protection of the underlying Zr substrate. These findings establish Cr-Nb coatings as a viable Accident Tolerant Fuel solution for Boiling Water Reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1987

In situ deposits of copper and copper oxide containing condensation polyimide films

Novel copper-polyimide composites have been synthesized via simultaneous thermal decomposition of solid solutions of bis (trifluoroacetylacetonato) copper (II) and thermal cyclodehydration of polyimide acid. In contrast to conventional filled polymer composites which are prepared by dispersion of particles or fibers in a polymer matrix this study has yielded in general uniform Cu or CuO dispersions of very small particle size that reside near the film surface that was exposed to the atmosphere during curing. The nature of the copper deposit, the thickness of the copper deposit, and the polyimide overlayer which bonds the copper to the polymer substrate depend on the curing atmosphere used. A variety of analytical surface methods along with thermogravimetric analysis and variable temperature (surface and volume) electrical resistivity measurements have been used to characterize these thin, flexible copper doped polyimide films.

Porta, G. M.↗

NASA NTRS1972

Process for the Production of Star Tracklng [Tracking] Reticles

A method for the production of reticles, particularly those for use in outer space, wherein the product is a quartz base coated with highly adherent layers of chromium, chromium-silver, and silver vacuum deposited through a mask, and then coated with an electrodeposit of copper from a copper sulfate solution followed by an electrodeposit of black chromium. The masks are produced by coating a beryllium-copper alloy substrate with a positive working photoresist, developing the photoresist according to a pattern to leave a positive mask, plating uncoated areas with gold, removing the photoresist, coating the substrate with a negative working photoresist, developing the negative working photoresist to expose the base metal of the pattern, and chemically etching the unplated side of the pattern to produce the mask. The mask produced is then used in the vacuum deposition of: (1) chromium metal on the surface of a quartz base to obtain a highly adherent quartz-chromium interface; (2) silver on the chromium deposit, during the final stage of chromium deposit, to produce a silver chromium alloy layer; and (3) silver onto the surface of the alloy layer. The coated quartz base is then coated by electroplating utilizing an acid copper deposit followed by a black chromium electrodeposit to produce the product of the present invention.

Smith, Wade O.↗

NASA NTRS1994

Direct simulation Monte Carlo prediction of on-orbit contaminant deposit levels for HALOE

A three-dimensional version of the direct simulation Monte Carlo method is adapted to assess the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite. Emphasis is placed on simulating a realistic, worst-case set of flow field and surface conditions and geometric orientations for the satellite in order to estimate an upper limit for the cumulative level of volatile organic molecular deposits at the aperture of the Halogen Occultation Experiment. A detailed description of the adaptation of this solution method to the study of the satellite's environment is also presented. Results pertaining to the satellite's environment are presented regarding contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the target surface, along with data related to code performance. Using procedures developed in standard contamination analyses, along with many worst-case assumptions, the cumulative upper-limit level of volatile organic deposits on HALOE's aperture over the instrument's 35-month nominal data collection period is estimated at about 13,350 A.

Woronowicz, Michael S.↗

NASA NTRSDate not supplied

Monitoring of Ionic Silver Biocide with Capacitively-Coupled Contactless Conductivity Detection (C4D)

Monitoring of biocide dosing in spacecraft potable water systems is desirable to ensure dosing system operation and resultant microbial control. Electrolytic conductivity is linearly related to the concentration ionic silver (Ag+, the baseline biocide for future NASA missions) chemically dosed into highly purified water, and could serve as a proxy measurement. Traditional conductivity cells rely on immersed metal or graphite electrodes, which may potentially be subject to significant current-induced or auto-galvanic deposition of Ag+. Furthermore, oxide fouling may potentially induce measurement errors. Capacitively-coupled contactless conductivity detection (C4D) is a promising alternative. C4D uses electrodes placed outside an inert, non-conductive flow path, potentially mitigating such problems. We identified and purchased a commercial C4D system with claimed performance (conductivity range: 20 nS/cm to 4 µS/cm) appropriate for this application. We characterized the instrument’s performance with conductivity standards and Ag+ solutions. We began investigations considering practical and long-term detector operation, including potential current-induced deposition of conductive deposits at the tubing wall. In addition, we designed a side-stream flow system to provide liquid flow through the narrow tubing (1/16” outer diameter) required by the detector and characterized the performance of the combined C4D detector/flow system. Finally, we completed theoretical modeling of expected conductivity change with multiple dosing techniques and water chemistries.

Lance Dean Delzeit↗

DOE OSTI2020

Phenomenological mechanisms of hybrid organic–inorganic perovskite thin film deposition by RIR-MAPLE

Resonant infrared, matrix-assisted pulsed laser evaporation (RIR-MAPLE) is a promising technique for the physical vapor deposition of hybrid organic–inorganic perovskites. The approach already has been used to deposit both three-dimensional and two-dimensional hybrid perovskites with material quality comparable to those synthesized by solution processing. However, the phenomenological mechanisms of hybrid perovskite film formation by RIR-MAPLE have not been articulated. Therefore, this work presents a careful investigation of film formation mechanisms of three-dimensional methylammonium lead halide perovskites by considering the temporal evolution of morphology, crystallinity, and optical properties of films deposited by RIR-MAPLE.

Barraza, E. T. (ORCID:0000000328681496)↗

NASA NTRS2002

Ternary Precursors for Depositing I-III-VI2 Thin Films for Solar Cells via Spray CVD

The development of thin-film solar cells on flexible, lightweight, space-qualified substrates provides an attractive cost solution to fabricating solar arrays with high specific power (W/kg). Thin-film fabrication studies demonstrate that ternary single source precursors (SSP's) can be used in either a hot or cold-wall spray chemical vapour deposition (CVD) reactor, for depositing CuInS2, CuGaS2, and CuGaInS2 at reduced temperatures (400 to 450 C), which display good electrical and optical properties suitable for photovoltaic (PV) devices. X-ray diffraction studies, energy dispersive spectroscopy (EDS), and scanning electron microscopy (SEM) confirmed the formation of the single phase CIS, CGS, CIGS thin-films on various substrates at reduced temperatures.

Banger, K. K.↗

DOE OSTI2025

NdPO 4 solubility and aqueous Neodymium speciation in supercritical fluids: An experimental study at 500–700 °C and 1.7 kbar

A key aspect in the formation of rare earth elements (REE) deposits is the role of REE transport as aqueous REE complexes in supercritical hydrothermal solutions, where the nature of the aqueous complex is controlled by solution composition, temperature and pressure. Despite chloride being considered as one of the most abundant transporting ligands in magmatic-hydrothermal fluids, experimental investigations on the stability of aqueous REE chloride complexes are scarce above 300 °C. In this study, synthetic NdPO 4 crystals were reacted with non-saline and saline (0, 0.05 and 0.5 mNaCl), acidic (0.01 mHCl) aqueous solutions in a series of solubility experiments conducted at 500–700 °C and 1.7 kbar, where the solubilities were determined using a stable Nd isotope ( 145 Nd isotope spike) dilution technique. NdPO 4 solubility ranges between 28 ppm and 10,858 ppm, where solubility increases with both temperature and salinity. At 500 °C, log mNdPO 4 increases from –3.93 to –1.60 and there is a strong correlation between NdPO 4 solubility and NaCl concentrations (slope of 1.2 ± 0.3), indicating stabilization of the Nd chloride aqueous complexes with a stoichiometry corresponding to NdCl 2+ . At 600 °C, this correlation is weaker (slope of 0.4, log mNdPO 4 increases from –2.63 to –1.88) indicating the stabilization of both Nd chloride and hydroxyl species controlling solubility. At 700 °C, NdPO 4 solubility is largely independent of NaCl concentration indicating that solubility is controlled by Nd hydroxyl complexes, where stoichiometry suggests the neutral Nd(OH) 3 0 species is dominant. The solubility product (Ksp) of NdPO4 is derived from experimental data with the relation: log K sp = -41.81 – 0.057T – 20987/T, with T temperature in Kelvin. Comparison of the measured Nd phosphate solubility to thermodynamic predictions using the available Helgeson-Kirkham-Flowers equation of state parameters for aqueous Nd complexes indicate that predictions are up to three orders of magnitude lower compared to experimental observations. This discrepancy is most pronounced in saline solutions, suggesting that thermodynamic properties of the REE chloride species in supercritical fluids require revision. Numerical simulations of fluid-rock interaction between acidic, saline fluids and a Strange Lake felsic mineral assemblage demonstrates that NdPO 4 solubility predictions from models are four to six orders of magnitude lower than those calculated based on empirical fits from experiments, which suggests that acidic, saline fluids may play an important role in mobilizing large amounts of light REE from 450 to 700 °C.

58 GEOSCIENCES↗

DOE OSTI2025

Surface engineering of polymeric membranes with metal oxides for improved fouling resistance and superior oil-water separation

Rapid industrial growth has increased the need for efficient membranes to separate oil-water emulsions. Polyvinylidene fluoride (PVDF) membranes, although widely used due to their chemical inertness and favorable mechanical properties, suffer from fouling due to their intrinsic hydrophobicity. Modifying these membranes after fabrication offers a practical solution as it easily fits into existing large-scale manufacturing processes. Atomic layer deposition (ALD), an atomically-precise vapor phase surface modification technique, can create ultrathin metal oxide layers that greatly improve membrane hydrophilicity without significantly affecting the original pore size. However, PVDF's lack of reactive chemical moieties makes ALD challenging. Here, in this study, we present a simple alkali treatment that greatly enhances ALD nucleation and growth on PVDF membranes. This treatment imparts exceptional oil-water emulsion separation capabilities and antifouling behavior in PVDF membranes after just a few ALD cycles, surpassing the performance of PVDF membranes coated with hundreds of ALD cycles. This dramatic reduction in the number of ALD cycles required could enable cost-effective modification of commercial PVDF membranes at scale using spatial, roll-to-roll ALD. These modified membranes outperform reported modified PVDF membranes, with >99 % permeance recovery and <1 % irreversible loss of permeance and >98 % oil rejection from oil-water emulsions over 100 h continuous operation, making them promising for advanced water purification technologies.

Atomic layer deposition↗

DOE OSTI2023

Solvent and A-Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films

Preferred crystallographic orientation in polycrystalline films is desirable for efficient charge carrier transport in metal halide perovskites and semiconductors. However, the mechanisms that determine the preferred orientation of halide perovskites are still not well understood. In this work, we investigate crystallographic orientation in lead bromide perovskites. We show that the solvent of the precursor solution and organic A-site cation strongly affect the preferred orientation of the deposited perovskite thin films. Specifically, we show that the solvent, dimethylsulfoxide, influences the early stages of crystallization and induces preferred orientation in the deposited films by preventing colloidal particle interactions. Additionally, the methylammonium A-site cation induces a higher degree of preferred orientation than the formamidinium counterpart. We use density functional theory to show that the lower surface energy of the (100) plane facets in methylammonium-based perovskites, compared to the (110) planes, is the reason for the higher degree of preferred orientation. In contrast, the surface energy of the (100) and (110) facets is similar for formamidinium-based perovskites, leading to lower degree of preferred orientation. Furthermore, we show that different A-site cations do not significantly affect ion diffusion in bromine-based perovskite solar cells but impact ion density and accumulation, leading to increased hysteresis. Our work highlights the interplay between the solvent and organic A-site cation which determine crystallographic orientation and plays a critical role in the electronic properties and ionic migration of solar cells.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Selective Removal of Barium and Hardness Ions from Brackish Water with Chemically Enhanced Electrodialysis

The use of a nonconventional water resource for energy and industrial applications often requires extraction of low-level undesirable ions from matrices of benign dominant ions. In this study, the selective extraction of Ba 2+ and Mg 2+ from synthetic brine solutions was evaluated using strong acid cation-exchange membranes modified with the surface deposition of macrocyclic molecules including crown ethers and calixarenes. Compared to the bare membrane, vinylbenzo-18-crown-6 (VB18C6) and calix[4]arene-amended membranes showed increased selectivity for Ba 2+ and Mg 2+ with respect to the dominant ion (Na + ) by up to fourfolds, with the calix[4]arene-modified membrane achieving more selective separation than VB18C6. Optimal selectivity was achieved at a moderate-to-high current density (3.1–6.3 mA/cm 2 ), which was attributed to the alleviation of transport limitation in the boundary layer by the surface modification. Amendment of a calix[4]arene derivative with a crown-6 “boot strap” and two carboxylic groups resulted in reduced selectivity due to the formation of strong complexes with divalent ions. Furthermore, these results show that surface deposition of ion sequestrants can be a versatile approach to improve the membrane’s selectivity; however, the performance is sensitive to feed water salinity, current loading, and the macrocycle-ion chemistry, where there is a trade-off between ion affinity and mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Towards developing robust solid lubricant operable in multifarious environments

Abstract Conventional solid lubricants such as MoS 2 , graphite, or diamond-like carbon films demonstrate excellent tribological performance but only in specific environments due to their inherent materials properties. This limitation prohibits using these solid lubricants in environments that change dynamically. This study presents the results of a novel solid lubricant that was developed using a combination of solution-processed 2D-molybdenum disulfide and graphene-oxide (GO) that can be deposited on to stainless steel substrates using a simple spray-coating technique and show exceptional performance in multifarious environments namely, ambient (humid) atmosphere, dry nitrogen, and vacuum. The tribological performance of the coatings was evaluated using a ball-on-disc sliding test and demonstrated an excellent wear/friction performance in all environments and coating survived even after 44 km of linear sliding. Transmission electron microscopy and Raman spectroscopy analysis of the tribolayers suggested in-operando friction-induced re-orientation of MoS 2 layers that were protected by GO layers and, an absence of MoO x peaks indicate a strong resistance to intercalation with moisture and oxygen. The simplicity and robustness of the hybrid MoS 2 –GO solid lubricant in mitigating wear-friction behavior of steel-on-steel tribopair in a multifarious environment is a game-changing and is promising for various applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission

Autonomous experimentation has emerged as an efficient approach to accelerate the pace of material discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials, and nanoparticles, examples of autonomous tools for physical vapor deposition are scarce yet important for the semiconductor industry. Here, we report the design and implementation of an autonomous workflow for sputter deposition of thin films with controlled composition, leveraging a highly automated sputtering reactor custom-controlled by Python, optical emission spectroscopy (OES), and a Bayesian optimization algorithm. We modeled film composition, measured by x-ray fluorescence, as a linear function of plasma emission lines monitored during co-sputtering from elemental Zn and Ti targets in an N 2 and Ar atmosphere. A Bayesian control algorithm, informed by OES, navigates the space of sputtering power to fabricate films with user-defined compositions by minimizing the absolute error between desired and measured optical emission signals. We validated our approach by autonomously fabricating Zn x Ti 1-x N y films that deviate from the targeted cation composition by a relative ±3.5%, even for 15 nm thin films, demonstrating that the proposed approach can reliably synthesize thin films with a specific composition and minimal human interference. Moreover, the proposed method can be extended to more difficult synthesis experiments where plasma intensity lines depend non-linearly on pressure, or the elemental sticking coefficients strongly depend on the substrate temperature.

36 MATERIALS SCIENCE↗

NASA NTRS1968

Preparation of silver-activated zinc sulfide thin films

Silver improves luminescence and reduces contamination of zinc sulfide phosphors. The silver is added after the zinc sulfide phosphors are deposited in thin films by vapor evaporation, but before calcining, by immersion in a solution of silver salt.

Feldman, C.↗

NASA NTRS1974

Production of pure metals

A process for depositing elements by irradiating liquids is reported. Ultra pure elements are precipitated from aqueous solutions or suspensions of compounds. A solution of a salt of a metal to be prepared is irradiated, and the insoluble reaction product settles out. Some chemical compounds may also be prepared in this manner.

Philipp, W. H.↗